wannier90-tight-binding

Wannier90 skill for maximally localized Wannier functions and tight-binding model construction

509 stars

Best use case

wannier90-tight-binding is best used when you need a repeatable AI agent workflow instead of a one-off prompt.

Wannier90 skill for maximally localized Wannier functions and tight-binding model construction

Teams using wannier90-tight-binding should expect a more consistent output, faster repeated execution, less prompt rewriting.

When to use this skill

You want a reusable workflow that can be run more than once with consistent structure.

When not to use this skill

You only need a quick one-off answer and do not need a reusable workflow.
You cannot install or maintain the underlying files, dependencies, or repository context.

Installation

Claude Code / Cursor / Codex

$curl -o ~/.claude/skills/wannier90-tight-binding/SKILL.md --create-dirs "https://raw.githubusercontent.com/a5c-ai/babysitter/main/library/specializations/domains/science/physics/skills/wannier90-tight-binding/SKILL.md"

Manual Installation

Download SKILL.md from GitHub
Place it in .claude/skills/wannier90-tight-binding/SKILL.md inside your project
Restart your AI agent — it will auto-discover the skill

How wannier90-tight-binding Compares

Feature / Agent	wannier90-tight-binding	Standard Approach
Platform Support	Not specified	Limited / Varies
Context Awareness	High	Baseline
Installation Complexity	Unknown	N/A

Frequently Asked Questions

What does this skill do?

Wannier90 skill for maximally localized Wannier functions and tight-binding model construction

Where can I find the source code?

You can find the source code on GitHub using the link provided at the top of the page.

SKILL.md Source

# Wannier90 Tight-Binding

## Purpose

Provides expert guidance on Wannier90 for constructing maximally localized Wannier functions and tight-binding models from DFT calculations.

## Capabilities

- Wannierization from DFT
- Band interpolation
- Berry phase calculations
- Topological invariant computation
- Transport property modeling
- Interface with DFT codes (VASP, QE)

## Usage Guidelines

1. **Wannierization**: Set up Wannier90 input from DFT calculations
2. **Disentanglement**: Configure frozen and disentanglement windows
3. **Band Interpolation**: Generate interpolated band structures
4. **Topology**: Calculate Berry phases and topological invariants
5. **Transport**: Interface with transport codes

## Tools/Libraries

- Wannier90
- WannierTools
- Z2Pack

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